9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

C21H22O4 — CID 5317564

IUPAC9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKeySOVNCTNQAWWYAQ-OQLLNIDSSA-N
MW338.40 g/mol
LogP5.61
Rot. Bonds6

About 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one (PubChem CID 5317564) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
PubChem CID5317564
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKeySOVNCTNQAWWYAQ-OQLLNIDSSA-N
XLogP5.61
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one (CID 5317564) is 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one is CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12.
What is the InChIKey of 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
The InChIKey is SOVNCTNQAWWYAQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+.
What are the key properties of 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one?
9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one has a molecular weight of 338.40 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 5317564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).